4-ethyl-5-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-1,3-thiazol-2-amine

• ChemBase编号: 719051
• 分子式: C19H29N7OS
• 平均质量: 403.54486
• 单一同位素质量: 403.21542958
• SMILES: c1(C(=O)N2CCC(c3n(c(nn3)CN3CCCC3)C)CC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCC1)N
• InChI: InChI=1S/C19H29N7OS/c1-3-14-16(28-19(20)21-14)18(27)26-10-6-13(7-11-26)17-23-22-15(24(17)2)12-25-8-4-5-9-25/h13H,3-12H2,1-2H3,(H2,20,21)
• InChIKey: RQOSVVDLFVRUHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-1,3-thiazol-2-amine
• IUPAC传统名: 4-ethyl-5-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-1,3-thiazol-2-amine
• 别名: 4-ethyl-5-({4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.810733
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8247955
• LogD (pH = 7.4): 0.55568814
• Log P: 0.7075825
• 摩尔折射率: 113.0297 cm^3
• 极化性: 41.51179 Å^3
• 极化表面积: 93.17 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: 1
• Log P: 0.19
• LOG S: -3.61
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 5