N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 526352
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H26N4O2/c1-13-9-14(2)24(23-13)12-20(7-8-20)11-21-18(25)16-10-15-5-4-6-17(15)22-19(16)26-3/h9-10H,4-8,11-12H2,1-3H3,(H,21,25)
• InChIKey: HQIOEJUOIGIJTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.48
• 极化表面积: 69.04 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.427914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2731295
• LogD (pH = 7.4): 2.2766535
• Log P: 2.2766988
• 摩尔折射率: 111.6664 cm^3
• 极化性: 37.845016 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6