(1-{5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}piperidin-2-yl)methanol

• ChemBase编号: 345925
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(C(=O)N2C(CO)CCCC2)n[nH]c(c1)Cn1c2c(nc1)cc(c(c2)C)C
• Canonical SMILES: OCC1CCCCN1C(=O)c1n[nH]c(c1)Cn1cnc2c1cc(C)c(c2)C
• InChI: InChI=1S/C20H25N5O2/c1-13-7-17-19(8-14(13)2)24(12-21-17)10-15-9-18(23-22-15)20(27)25-6-4-3-5-16(25)11-26/h7-9,12,16,26H,3-6,10-11H2,1-2H3,(H,22,23)
• InChIKey: WXTKYEHJGAYEHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}piperidin-2-yl)methanol
• IUPAC传统名: (1-{5-[(5,6-dimethyl-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}piperidin-2-yl)methanol
• 别名: [1-({5-[(5,6-dimethyl-1H-benzimidazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-2-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 9.476656
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7751951
• LogD (pH = 7.4): 2.335167
• Log P: 2.362555
• 摩尔折射率: 104.7294 cm^3
• 极化性: 40.111515 Å^3
• 极化表面积: 87.04 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: 5
• 质子供体: 2
• Log P: 2.25
• LOG S: -4.98
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4