2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrazine

• ChemBase编号: 482343
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2nccnc2)CC1)CC1CC1
• Canonical SMILES: O=C(c1cnccn1)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C17H21N5O/c23-17(15-11-18-5-6-19-15)21-8-3-14(4-9-21)16-20-7-10-22(16)12-13-1-2-13/h5-7,10-11,13-14H,1-4,8-9,12H2
• InChIKey: SLQXTEALKUNKJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrazine
• IUPAC传统名: 2-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrazine
• 别名: 2-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18005836
• LogD (pH = 7.4): 0.46977642
• Log P: 0.5002939
• 摩尔折射率: 86.2744 cm^3
• 极化性: 32.834053 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.09
• LOG S: -2.7
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4