1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 679198
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: C1(C(=O)N2CCC(c3n(Cc4ncsc4)ccn3)CC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H21N5O2S/c18-15(23)17(3-4-17)16(24)21-6-1-12(2-7-21)14-19-5-8-22(14)9-13-10-25-11-20-13/h5,8,10-12H,1-4,6-7,9H2,(H2,18,23)
• InChIKey: KSJQTZDMEJUFNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-({4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.589833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.55472416
• LogD (pH = 7.4): 0.072942
• Log P: 0.10033505
• 摩尔折射率: 93.0861 cm^3
• 极化性: 35.721565 Å^3
• 极化表面积: 94.11 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: -1.6
• LOG S: -1.76
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 5