(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)(pyridin-2-yl)methanol

• ChemBase编号: 407967
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1n2c(cc1CN1CCC(C(c3ncccc3)O)CC1)CNCCC2
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H27N5O/c25-19(18-4-1-2-8-21-18)15-5-10-23(11-6-15)14-16-12-17-13-20-7-3-9-24(17)22-16/h1-2,4,8,12,15,19-20,25H,3,5-7,9-11,13-14H2
• InChIKey: UIJOFGWZJLEFOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)(pyridin-2-yl)methanol
• IUPAC传统名: (1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)(pyridin-2-yl)methanol
• 别名: 2-pyridinyl[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.552058
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0099063
• LogD (pH = 7.4): -1.0214989
• Log P: 0.3696485
• 摩尔折射率: 109.2249 cm^3
• 极化性: 38.212635 Å^3
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.76
• LOG S: 0.47
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 4