1-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 761601
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: C1(C(=O)N2CCC(c3n(c(nn3)CN(CCO)C)C)CC2)(CC1)C(=O)N
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)C1(CC1)C(=O)N)C
• InChI: InChI=1S/C17H28N6O3/c1-21(9-10-24)11-13-19-20-14(22(13)2)12-3-7-23(8-4-12)16(26)17(5-6-17)15(18)25/h12,24H,3-11H2,1-2H3,(H2,18,25)
• InChIKey: GWRBNRWRHJZKIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.21126
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8749115
• LogD (pH = 7.4): -2.0345707
• Log P: -2.0003932
• 摩尔折射率: 98.1655 cm^3
• 极化性: 36.987797 Å^3
• 极化表面积: 117.58 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: 6
• 质子供体: 2
• Log P: -1.93
• LOG S: -1.52
• 极化表面积: 117.58 Å^2
• 可自由旋转的化学键: 7