1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 454742
• 分子式: C19H25ClFN5O
• 平均质量: 393.8861032
• 单一同位素质量: 393.17316635
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N(CC1CN(CC1)C(C)C)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N(CC1CCN(C1)C(C)C)C
• InChI: InChI=1S/C19H25ClFN5O/c1-13(2)25-7-6-14(10-25)9-24(3)19(27)18-12-26(23-22-18)11-15-4-5-16(21)8-17(15)20/h4-5,8,12-14H,6-7,9-11H2,1-3H3
• InChIKey: VXUNRVZWVGLFLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(1-isopropylpyrrolidin-3-yl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chloro-4-fluorobenzyl)-N-[(1-isopropyl-3-pyrrolidinyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.33165008
• LogD (pH = 7.4): 1.0104157
• Log P: 3.0330703
• 摩尔折射率: 116.1887 cm^3
• 极化性: 39.424046 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: 1.12
• LOG S: -3.03
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6