2-{3-cyclopropyl-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazol-1-yl}-3-methylpyridine

• ChemBase编号: 732309
• 分子式: C19H22N6S
• 平均质量: 366.48318
• 单一同位素质量: 366.16266573
• SMILES: n1(c(nc(n1)C1CC1)c1sc(nc1)CN1CCCC1)c1ncccc1C
• Canonical SMILES: Cc1cccnc1n1nc(nc1c1cnc(s1)CN1CCCC1)C1CC1
• InChI: InChI=1S/C19H22N6S/c1-13-5-4-8-20-18(13)25-19(22-17(23-25)14-6-7-14)15-11-21-16(26-15)12-24-9-2-3-10-24/h4-5,8,11,14H,2-3,6-7,9-10,12H2,1H3
• InChIKey: HWLTYUJQWVXJTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopropyl-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazol-1-yl}-3-methylpyridine
• IUPAC传统名: 2-{3-cyclopropyl-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1,2,4-triazol-1-yl}-3-methylpyridine
• 别名: 2-{3-cyclopropyl-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazol-1-yl}-3-methylpyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.489231
• LogD (pH = 7.4): 3.117775
• Log P: 3.4554327
• 摩尔折射率: 114.32 cm^3
• 极化性: 39.513783 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.34
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5