N-cyclopropyl-4-{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperazine-2-carboxamide

• ChemBase编号: 617747
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: C1(C(=O)NC2CC2)NCCN(C1)Cc1cc(c(cc1C)C)Cn1ncnc1
• Canonical SMILES: O=C(C1NCCN(C1)Cc1cc(Cn2cncn2)c(cc1C)C)NC1CC1
• InChI: InChI=1S/C20H28N6O/c1-14-7-15(2)17(10-26-13-21-12-23-26)8-16(14)9-25-6-5-22-19(11-25)20(27)24-18-3-4-18/h7-8,12-13,18-19,22H,3-6,9-11H2,1-2H3,(H,24,27)
• InChIKey: IHAMUBQCBBGGEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-{[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperazine-2-carboxamide
• 别名: N-cyclopropyl-4-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.391757
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4813961
• LogD (pH = 7.4): 0.24164046
• Log P: 1.4436082
• 摩尔折射率: 117.8886 cm^3
• 极化性: 40.510765 Å^3
• 极化表面积: 75.08 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: 5
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.35
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6