1-(cyclopropylmethyl)-N-ethyl-5-[2-(pyridin-3-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 470914
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1cnccc1)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)Cc1cccnc1)CC1CC1
• InChI: InChI=1S/C20H25N5O2/c1-2-22-20(27)19-16-13-24(18(26)10-15-4-3-8-21-11-15)9-7-17(16)25(23-19)12-14-5-6-14/h3-4,8,11,14H,2,5-7,9-10,12-13H2,1H3,(H,22,27)
• InChIKey: VQJDUKOCYAFPDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-ethyl-5-[2-(pyridin-3-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-ethyl-5-[2-(pyridin-3-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-ethyl-5-(3-pyridinylacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.001778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43376997
• LogD (pH = 7.4): 0.5136575
• Log P: 0.5148044
• 摩尔折射率: 113.9315 cm^3
• 极化性: 38.615135 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -4.59
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5