1-(2-{methyl[(4-phenylphenyl)methyl]amino}ethyl)-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 381939
• 分子式: C25H26N6O
• 平均质量: 426.51354
• 单一同位素质量: 426.21680948
• SMILES: c1(nnn(c1)CCN(Cc1ccc(c2ccccc2)cc1)C)C(=O)NCc1ccncc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1ccccc1)CCn1nnc(c1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C25H26N6O/c1-30(18-21-7-9-23(10-8-21)22-5-3-2-4-6-22)15-16-31-19-24(28-29-31)25(32)27-17-20-11-13-26-14-12-20/h2-14,19H,15-18H2,1H3,(H,27,32)
• InChIKey: XZHWKYGMVILLFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{methyl[(4-phenylphenyl)methyl]amino}ethyl)-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-{methyl[(4-phenylphenyl)methyl]amino}ethyl)-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[(4-biphenylylmethyl)(methyl)amino]ethyl}-N-(4-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.667222
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5688089
• LogD (pH = 7.4): 2.4496021
• Log P: 3.3775403
• 摩尔折射率: 137.1451 cm^3
• 极化性: 49.0074 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.93
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 9