N-cyclopropyl-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 698892
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C(N1CCCC1)c1cnccc1)C1CC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H29N5O/c1-15-19(16(2)24(3)23-15)14-26(18-8-9-18)21(27)20(25-11-4-5-12-25)17-7-6-10-22-13-17/h6-7,10,13,18,20H,4-5,8-9,11-12,14H2,1-3H3
• InChIKey: SWDGCLLZTGOFCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: N-cyclopropyl-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• 别名: N-cyclopropyl-2-(3-pyridinyl)-2-(1-pyrrolidinyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5065505
• LogD (pH = 7.4): 1.0849267
• Log P: 1.381946
• 摩尔折射率: 117.8987 cm^3
• 极化性: 40.800835 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -1.25
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6