N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)isoquinoline-1-carboxamide

• ChemBase编号: 539763
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1([nH]nc(c1)C)CN1CC(CNC(=O)c2c3c(ccn2)cccc3)CC1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCC(C1)CNC(=O)c1nccc2c1cccc2
• InChI: InChI=1S/C20H23N5O/c1-14-10-17(24-23-14)13-25-9-7-15(12-25)11-22-20(26)19-18-5-3-2-4-16(18)6-8-21-19/h2-6,8,10,15H,7,9,11-13H2,1H3,(H,22,26)(H,23,24)
• InChIKey: YRDRWVITPUQDJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)isoquinoline-1-carboxamide
• IUPAC传统名: N-({1-[(5-methyl-2H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}methyl)isoquinoline-1-carboxamide
• 别名: N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)isoquinoline-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.52868
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8962428
• LogD (pH = 7.4): 0.83210826
• Log P: 1.3696401
• 摩尔折射率: 102.2927 cm^3
• 极化性: 39.796185 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.97
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5