4-methyl-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)piperidine-4-carboxamide

• ChemBase编号: 730899
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c12n(nc(c1)CNC(=O)C1(CCNCC1)C)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)C1(C)CCNCC1
• InChI: InChI=1S/C18H31N5O/c1-3-9-22-10-4-11-23-16(14-22)12-15(21-23)13-20-17(24)18(2)5-7-19-8-6-18/h12,19H,3-11,13-14H2,1-2H3,(H,20,24)
• InChIKey: HPUARGZHRQVSTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 4-methyl-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)piperidine-4-carboxamide
• 别名: 4-methyl-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.322829
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.441085
• LogD (pH = 7.4): -3.098924
• Log P: 0.71594805
• 摩尔折射率: 107.8782 cm^3
• 极化性: 37.476322 Å^3

Provided by Chembridge

• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.02