3-{[cyclopropyl(pyridin-2-ylmethyl)amino]methyl}-N-(1-methyl-1H-1,2,3-triazol-4-yl)benzamide

• ChemBase编号: 750680
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(nnn(c1)C)NC(=O)c1cc(CN(C2CC2)Cc2ncccc2)ccc1
• Canonical SMILES: Cn1nnc(c1)NC(=O)c1cccc(c1)CN(C1CC1)Cc1ccccn1
• InChI: InChI=1S/C20H22N6O/c1-25-14-19(23-24-25)22-20(27)16-6-4-5-15(11-16)12-26(18-8-9-18)13-17-7-2-3-10-21-17/h2-7,10-11,14,18H,8-9,12-13H2,1H3,(H,22,27)
• InChIKey: GLUDUISHISUOBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[cyclopropyl(pyridin-2-ylmethyl)amino]methyl}-N-(1-methyl-1H-1,2,3-triazol-4-yl)benzamide
• IUPAC传统名: 3-{[cyclopropyl(pyridin-2-ylmethyl)amino]methyl}-N-(1-methyl-1,2,3-triazol-4-yl)benzamide
• 别名: 3-{[cyclopropyl(pyridin-2-ylmethyl)amino]methyl}-N-(1-methyl-1H-1,2,3-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.964145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5084238
• LogD (pH = 7.4): 2.628086
• Log P: 2.7018063
• 摩尔折射率: 116.8528 cm^3
• 极化性: 39.32808 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -0.99
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7