3,3-dimethyl-1-({5-[(5-propylfuran-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea

• ChemBase编号: 432893
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1oc(cc1)CCC
• Canonical SMILES: CCCc1ccc(o1)CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C19H29N5O2/c1-4-6-17-7-8-18(26-17)14-23-9-5-10-24-16(13-23)11-15(21-24)12-20-19(25)22(2)3/h7-8,11H,4-6,9-10,12-14H2,1-3H3,(H,20,25)
• InChIKey: BBTWEPPYPPUCAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.467584
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.43538746
• LogD (pH = 7.4): 1.0393711
• Log P: 1.2422042
• 摩尔折射率: 113.4213 cm^3
• 极化性: 38.68086 Å^3
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.9
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 6