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

• ChemBase编号: 744089
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: c12n(nc(c1)CN1CCC(CCn3nccc3)CC1)CCCN(C2)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)CN1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C19H30N6/c1-22-8-3-10-25-19(16-22)14-18(21-25)15-23-11-4-17(5-12-23)6-13-24-9-2-7-20-24/h2,7,9,14,17H,3-6,8,10-13,15-16H2,1H3
• InChIKey: IPWLPHWPAVUITL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8346605
• LogD (pH = 7.4): -0.5983798
• Log P: 1.2387655
• 摩尔折射率: 124.2189 cm^3
• 极化性: 38.9085 Å^3
• 极化表面积: 42.12 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: 0
• Log P: 0.57
• LOG S: -1.18
• 极化表面积: 42.12 Å^2
• 可自由旋转的化学键: 5