1-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 656689
• 分子式: C19H31N7O2
• 平均质量: 389.49514
• 单一同位素质量: 389.25392327
• SMILES: n1(c(nnc1C1CCN(C(=O)CCn2nc(cc2)C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)CCn1ccc(n1)C)C
• InChI: InChI=1S/C19H31N7O2/c1-15-4-10-26(22-15)11-7-18(28)25-8-5-16(6-9-25)19-21-20-17(24(19)3)14-23(2)12-13-27/h4,10,16,27H,5-9,11-14H2,1-3H3
• InChIKey: FXXVVTWWZFLNFD-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)piperidin-1-yl]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
• 别名: 2-{methyl[(4-methyl-5-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.593013
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.125729
• LogD (pH = 7.4): -1.284327
• Log P: -1.2501359
• 摩尔折射率: 120.4191 cm^3
• 极化性: 40.944424 Å^3
• 极化表面积: 92.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.57
• 极化表面积: 92.31 Å^2
• 可自由旋转的化学键: 8