N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 385609
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1(c2cc(C(=O)NCC3Cc4c(OCC3)cccc4)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H19N5O2/c25-19(16-5-7-20-18(10-16)24-12-22-23-13-24)21-11-14-6-8-26-17-4-2-1-3-15(17)9-14/h1-5,7,10,12-14H,6,8-9,11H2,(H,21,25)
• InChIKey: PEOASOFITIETOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.550673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4181975
• LogD (pH = 7.4): 1.4185275
• Log P: 1.4185318
• 摩尔折射率: 109.5261 cm^3
• 极化性: 36.562263 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.0
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4