2-[({5-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethan-1-ol

• ChemBase编号: 415479
• 分子式: C19H29N7O2
• 平均质量: 387.47926
• 单一同位素质量: 387.2382732
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCC(c2n(c(nn2)CN(CCO)C)C)CC1
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1[nH]nc(c1)C1CC1)C
• InChI: InChI=1S/C19H29N7O2/c1-24(9-10-27)12-17-22-23-18(25(17)2)14-5-7-26(8-6-14)19(28)16-11-15(20-21-16)13-3-4-13/h11,13-14,27H,3-10,12H2,1-2H3,(H,20,21)
• InChIKey: FAKKVSVYEZZTAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethan-1-ol
• IUPAC传统名: 2-[({5-[1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
• 别名: 2-[[(5-{1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 9.687708
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6060615
• LogD (pH = 7.4): -0.76778424
• Log P: -0.7314277
• 摩尔折射率: 108.952 cm^3
• 极化性: 40.022663 Å^3
• 极化表面积: 103.17 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: -0.8
• LOG S: -2.65
• 极化表面积: 103.17 Å^2
• 可自由旋转的化学键: 7