1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase编号: 337526
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: n12c(nnc1cccc2)C1CCN(Cc2nn3c(c2)CNCCC3)CC1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CN1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C19H25N7/c1-2-8-25-18(4-1)21-22-19(25)15-5-10-24(11-6-15)14-16-12-17-13-20-7-3-9-26(17)23-16/h1-2,4,8,12,15,20H,3,5-7,9-11,13-14H2
• InChIKey: QESSDLJERAAVCF-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}-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC传统名: 1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• 别名: 2-[(4-[1,2,4]triazolo[4,3-a]pyridin-3-yl-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.684789
• LogD (pH = 7.4): -1.5079919
• Log P: 0.009378134
• 摩尔折射率: 115.3353 cm^3
• 极化性: 38.65245 Å^3
• 极化表面积: 63.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.13
• 极化表面积: 63.28 Å^2
• 可自由旋转的化学键: 3