1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-5-[2-(thiophen-2-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 852937
• 分子式: C22H25N5O2S2
• 平均质量: 455.5962
• 单一同位素质量: 455.14496707
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C(=O)Cc1sccc1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1cscn1)C)Cc1cccs1
• InChI: InChI=1S/C22H25N5O2S2/c1-25(11-16-13-30-14-23-16)22(29)21-18-12-26(20(28)9-17-3-2-8-31-17)7-6-19(18)27(24-21)10-15-4-5-15/h2-3,8,13-15H,4-7,9-12H2,1H3
• InChIKey: RLXSRVAURAQJCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-5-[2-(thiophen-2-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-5-[2-(thiophen-2-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-5-(2-thienylacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.97682
• LogD (pH = 7.4): 1.9769623
• Log P: 1.9769641
• 摩尔折射率: 132.4252 cm^3
• 极化性: 45.592625 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.43
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7