1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 773581
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c1(C(=O)N2CC(c3n(Cc4ncsc4)ccn3)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H22N6OS/c26-19(17-8-16(22-23-17)13-3-4-13)25-6-1-2-14(9-25)18-20-5-7-24(18)10-15-11-27-12-21-15/h5,7-8,11-14H,1-4,6,9-10H2,(H,22,23)
• InChIKey: GUWPQDMAXFNYSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• Acid pKa: 9.687071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8840358
• LogD (pH = 7.4): 1.4971944
• Log P: 1.525208
• 摩尔折射率: 103.7186 cm^3
• 极化性: 38.755096 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.92
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5