N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide

• ChemBase编号: 324395
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c12n(nc(c1)CNC(=O)C1Cc3c(CC1)cccc3)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H30N4O/c1-2-10-25-11-5-12-26-21(16-25)14-20(24-26)15-23-22(27)19-9-8-17-6-3-4-7-18(17)13-19/h3-4,6-7,14,19H,2,5,8-13,15-16H2,1H3,(H,23,27)
• InChIKey: YRBCYLWRKHCPBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• IUPAC传统名: N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• 别名: N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.383901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.004169468
• LogD (pH = 7.4): 1.7333968
• Log P: 2.927946
• 摩尔折射率: 120.082 cm^3
• 极化性: 41.863033 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.04
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5