N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 711219
• 分子式: C15H21N5OS2
• 平均质量: 351.49014
• 单一同位素质量: 351.11875232
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NCc1snnc1C(C)C
• InChI: InChI=1S/C15H21N5OS2/c1-10(2)14-11(23-19-18-14)7-17-15(21)12-8-16-13(22-12)9-20-5-3-4-6-20/h8,10H,3-7,9H2,1-2H3,(H,17,21)
• InChIKey: VYBLDHKWSNUVCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.203823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0219579
• LogD (pH = 7.4): 2.0259862
• Log P: 2.0796976
• 摩尔折射率: 92.9239 cm^3
• 极化性: 34.84834 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.83
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6