N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-methoxy-N-methyl-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 538701
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(C(=O)N(Cc2c3c(n[nH]2)CCC3)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N(Cc1[nH]nc2c1CCC2)C
• InChI: InChI=1S/C18H22N4O2/c1-22(10-16-12-6-4-8-15(12)20-21-16)18(23)13-9-11-5-3-7-14(11)19-17(13)24-2/h9H,3-8,10H2,1-2H3,(H,20,21)
• InChIKey: PZIHBFKSOOKEQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-methoxy-N-methyl-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-methoxy-N-methyl-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-methyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.661697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2009032
• LogD (pH = 7.4): 2.2021968
• Log P: 2.2022133
• 摩尔折射率: 92.6419 cm^3
• 极化性: 34.169193 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.4
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4