N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 521909
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1(c2cc(C(=O)NC3CC4(OCC3)CCOCC4)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C17H21N5O3/c23-16(13-1-5-18-15(9-13)22-11-19-20-12-22)21-14-2-6-25-17(10-14)3-7-24-8-4-17/h1,5,9,11-12,14H,2-4,6-8,10H2,(H,21,23)
• InChIKey: KGPAPCIMMSLHGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.6436615
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.92712975
• LogD (pH = 7.4): -0.9268032
• Log P: -0.926799
• 摩尔折射率: 103.1949 cm^3
• 极化性: 34.373642 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.78
• LOG S: -3.04
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 3